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Molecule
1-Bromo-3-(Trifluoromethoxy)Benzene
CAS: 2252-44-0 · C7H4BrF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2252-44-0
- Molecular Formula
- C7H4BrF3O
- Molecular Mass
- 241.01 g/mol
Identifiers
CAS Registry Number
2252-44-0
SMILES
FC(F)(F)Oc1cccc(Br)c1
InChI Key
WVUDHWBCPSXAFN-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrF3O/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
Names and Synonyms
- 1-Bromo-3-(Trifluoromethoxy)Benzene Systematic Name
- Benzene, 1-bromo-3-(trifluoromethoxy)- Synonym
- Anisole, m-bromo-α,α,α-trifluoro- Synonym
- 1-Bromo-3-(trifluoromethoxy)benzene Synonym
- m-Bromo(trifluoromethoxy)benzene Synonym
- m-Bromophenyl trifluoromethyl ether Synonym
- 1-Bromo-3-trifluoromethoxybenzene Synonym
- 3-(Trifluoromethoxy)bromobenzene Synonym
- 1-Bromo-3-[(trifluoromethyl)oxy]benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.01 g/mol | CAS Common Chemistry |
| 241.006 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)OC=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrF3O/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=WVUDHWBCPSXAFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-(trifluoromethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.3477000000000006 | RDKit |
| 3.3477 | RDKit | |
| Molar Refractivity | 40.82500000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 239.939761508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 241.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrF3O.
